[molpro-user] A question about density-fitting in SAPT
cwang at mappi.helsinki.fi
cwang at mappi.helsinki.fi
Wed May 6 19:04:16 BST 2009
Dear Dr. Hill.
Hi,
Many thanks for your suggestion, now it seems work, but, the outout ends at
" ? Error
? Record not found
? The problem occurs in readm
ERROR EXIT
CURRENT STACK: GRID_COMPUTE MAIN
"
What is the reason for that and how to fix this problem?
Here is the whole output file
Thank you very much
Best regards
Cong Wang
*********************
CPU=Opteron 2400.358:2400.358:2400.358:2400.358 MHz
mxmblk= 64 mxmbln= 64 ncache= 16384 mindgm= 11 mindgv= 33
mindgc= 4 mindgl= 4 mindgr= 1 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
***,
r=5.6
geometry={nosym; he1; he2,he1,r}
basis={
default,avdz
set,jkfit
s, He, 66.205029000,13.171713600,3.1622361000,0.81536220000
c,1.1, 0.53033986000E-01
c,2.2, 0.39465220220
c,3.3, 0.91729877120
p, He, 9.6128819820,3.2042939700,1.1643102000
d, He, 7.6739799000,0.98779470000
set,mp2fit
default,avdz/mp2fit
}
!wf records
ca=2101.2
cb=2102.2
!monomer A
dummy,he2
{hf; save,$ca}
sapt;monomerA
!monomer B
dummy,he1
{hf; start,atdens; save,$cb}
sapt;monomerB
!interaction contributions
{sapt;intermol,ca=$ca,cb=$cb,fitlevel=3
dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
Variables initialized (517), CPU time= 0.01 sec
Commands initialized (293), CPU time= 0.02 sec, 437 directives.
Default parameters read. Elapsed time= 0.07 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff
Consultants Limited, 2004
Version 2006.1 linked 10 Mar 2008 13:07:39
**********************************************************************************************************************************
LABEL *
Linux-2.6.9-42.7sp.XCsmp/c553(x86_64) 64 bit version (path/acml)
DATE: 6-May-09 TIME: 20:42:36
**********************************************************************************************************************************
Patch level: 151
**********************************************************************************************************************************
SETTING R = 5.60000000
Variable memory set to 7272727 words, buffer space 230000 words
SETTING BASIS = AVDZ
SETTING CA = 2101.20000000
SETTING CB = 2102.20000000
Dummy atoms: HE2
Recomputing integrals since basis changed
Using spherical harmonics
Library entry HE S aug-cc-pVDZ selected for orbital group 1
Library entry HE P aug-cc-pVDZ selected for orbital group 1
1PROGRAM * SEWARD (Integral evaluation for generally contracted
gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Linear
Rotational constants: 28.7558807 28.7558807 0.0000000 GHz
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 HE1 2.00 0.000000000 0.000000000 -2.800000000
2 HE2 0.00 0.000000000 0.000000000 2.800000000
Bond lengths in Bohr (Angstrom)
1-2 5.600000000
(2.963392594)
NUCLEAR CHARGE: 2
NUMBER OF PRIMITIVE AOS: 22
NUMBER OF SYMMETRY AOS: 22
NUMBER OF CONTRACTIONS: 18 ( 18A )
NUMBER OF CORE ORBITALS: 0 ( 0A )
NUMBER OF VALENCE ORBITALS: 1 ( 1A )
NUCLEAR REPULSION ENERGY 0.00000000
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 3 1 2 3 1 1 1 1 2 3 1 2 3 1
Eigenvalues of metric
1 0.722E-01 0.778E-01 0.311E+00 0.507E+00 0.523E+00
0.523E+00 0.532E+00 0.542E+00
Contracted 2-electron integrals neglected if value below 1.0E-11
Basis set: JKFIT
Basis size: 46
Attributes:
Sphericals: T
Library entry HE S aug-cc-pVDZ-MP2F selected for MP2FIT group 1
Library entry HE P aug-cc-pVDZ-MP2F selected for MP2FIT group 1
Basis set: MP2FIT
Basis size: 26
Attributes:
Sphericals: T
**********************************************************************************************************************************
AO integral compression algorithm 1 Integral accuracy 1.0E-11
0.262 MB (compressed) written to integral file ( 42.1%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 14706. BUFFER
LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 14706 RECORD
LENGTH: 524288
Memory used in sort: 0.57 MW
SORT1 READ 26487. AND WROTE 4241. INTEGRALS IN 1
RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.05 SEC
SORT2 READ 4241. AND WROTE 14706. INTEGRALS IN 1
RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC
FILE SIZES: FILE 1: 2.0 MBYTE, FILE 4: 4.2 MBYTE, TOTAL:
6.3 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1.80 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1300 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 0.21 0.06
REAL TIME * 20.42 SEC
DISK USED * 6.71 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 1+ 1-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 1
Molecular orbital dump at record 2101.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS
1 0.000E+00 0.000E+00 -2.85568404 2.045930
0.000000 0.000000 -0.000208 0
2 0.000E+00 0.552E-03 -2.85571088 2.043679
0.000000 0.000000 -0.000305 1
3 0.809E-03 0.124E-03 -2.85571232 2.043002
0.000000 0.000000 -0.000340 2
4 0.237E-03 0.768E-06 -2.85571233 2.043002
0.000000 0.000000 -0.000342 3
5 0.904E-06 0.520E-07 -2.85571233 2.043002
0.000000 0.000000 -0.000342 0
Final occupancy: 1
!RHF STATE 1.1 ENERGY -2.855712325032
Nuclear energy 0.00000000
One-electron energy -3.87721318
Two-electron energy 1.02150086
Virial quotient -1.00362394
!RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000
-0.00034186
Dipole moment /Debye 0.00000000 0.00000000
-0.00086887
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1.80 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1300 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.26 700 1000 2101
GEOM BASIS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 0.22 0.01 0.06
REAL TIME * 22.52 SEC
DISK USED * 6.71 MB
**********************************************************************************************************************************
PROGRAM * SAPT
Fix monomer properties
Geometry for monomer A:
1
HE 2.00 0.00000000 0.00000000 -2.80000000
Nuclear attraction integrals written to record: 1001.3
Occupied orbitals of monomer A: 1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1.80 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1300 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.26 700 1000 2101
GEOM BASIS RHF
PROGRAMS * TOTAL SAPT HF INT
CPU TIMES * 0.22 0.00 0.01 0.06
REAL TIME * 22.66 SEC
DISK USED * 6.71 MB
**********************************************************************************************************************************
Dummy atoms: HE1
Recomputing one-electron integrals since nuclear charges changed
1PROGRAM * SEWARD (Integral evaluation for generally contracted
gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Linear
Rotational constants: 28.7558807 28.7558807 0.0000000 GHz
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 HE1 0.00 0.000000000 0.000000000 -2.800000000
2 HE2 2.00 0.000000000 0.000000000 2.800000000
Bond lengths in Bohr (Angstrom)
1-2 5.600000000
(2.963392594)
NUCLEAR CHARGE: 2
NUMBER OF PRIMITIVE AOS: 22
NUMBER OF SYMMETRY AOS: 22
NUMBER OF CONTRACTIONS: 18 ( 18A )
NUMBER OF CORE ORBITALS: 0 ( 0A )
NUMBER OF VALENCE ORBITALS: 1 ( 1A )
MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS
NUCLEAR REPULSION ENERGY 0.00000000
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 3 1 2 3 1 1 1 1 2 3 1 2 3 1
Eigenvalues of metric
1 0.722E-01 0.778E-01 0.311E+00 0.507E+00 0.523E+00
0.523E+00 0.532E+00 0.542E+00
Contracted 2-electron integrals neglected if value below 1.0E-11
Basis set: JKFIT
Basis size: 46
Attributes:
Sphericals: T
Library entry HE S aug-cc-pVDZ-MP2F selected for MP2FIT group 1
Library entry HE P aug-cc-pVDZ-MP2F selected for MP2FIT group 1
Basis set: MP2FIT
Basis size: 26
Attributes:
Sphericals: T
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1.80 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1300 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS ERIS OPER
2 3 0.26 700 1000 2101
GEOM BASIS RHF
PROGRAMS * TOTAL INT SAPT HF INT
CPU TIMES * 0.26 0.04 0.00 0.01 0.06
REAL TIME * 22.76 SEC
DISK USED * 6.71 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 1+ 1-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Occupancy: 1
Molecular orbital dump at record 2102.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS
1 0.000E+00 0.000E+00 -2.85568404 2.045930
0.000000 0.000000 0.000208 0
2 0.000E+00 0.552E-03 -2.85571088 2.043679
0.000000 0.000000 0.000305 1
3 0.809E-03 0.124E-03 -2.85571232 2.043002
0.000000 0.000000 0.000340 2
4 0.237E-03 0.768E-06 -2.85571233 2.043002
0.000000 0.000000 0.000342 3
5 0.904E-06 0.520E-07 -2.85571233 2.043002
0.000000 0.000000 0.000342 0
Final occupancy: 1
!RHF STATE 1.1 ENERGY -2.855712325032
Nuclear energy 0.00000000
One-electron energy -3.87721318
Two-electron energy 1.02150086
Virial quotient -1.00362394
!RHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000
0.00034186
Dipole moment /Debye 0.00000000 0.00000000
0.00086887
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1.80 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1300 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS ERIS OPER
2 4 0.31 700 1000 2101 2102
GEOM BASIS RHF RHF
PROGRAMS * TOTAL HF INT SAPT HF INT
CPU TIMES * 0.27 0.01 0.04 0.00 0.01 0.06
REAL TIME * 22.78 SEC
DISK USED * 6.71 MB
**********************************************************************************************************************************
PROGRAM * SAPT
Fix monomer properties
Geometry for monomer B:
1
HE 2.00 0.00000000 0.00000000 2.80000000
Nuclear attraction integrals written to record: 1002.3
Occupied orbitals of monomer B: 1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1.80 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1300 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS ERIS OPER
2 4 0.31 700 1000 2101 2102
GEOM BASIS RHF RHF
PROGRAMS * TOTAL SAPT HF INT SAPT
HF INT
CPU TIMES * 0.27 0.00 0.01 0.04 0.00
0.01 0.06
REAL TIME * 22.78 SEC
DISK USED * 6.71 MB
**********************************************************************************************************************************
PROGRAM * SAPT Authors: A. Hesselmann, G. Jansen, 2003
(Calculation of intermolecular interaction energy contributions
for single-determinant wave-functions)
Monomer A wave function in record 2101.2
Monomer A electrostatic potential in record 1001.3
Monomer B wave function in record 2102.2
Monomer B electrostatic potential in record 1002.3
Overlap matrix in record 1000.3
Factor for nonlocal exchange: 1.000000
Print factor: 0
Density fitting level: 3
Level of calculation: 3
CPKS solver: 1
CPKS convergence threshold: 0.10000000E-05
CPKS maximumb number of iterations: 50
Occupied space for monomer A: 1
Virtual space for monomer A: 17
Occupied space for monomer B: 1
Virtual space for monomer B: 17
Memory available: 7272627 words
Approximate memory needed for E2disp: 11276 words
Approximate memory needed for E2exch-disp: 11403 words
Transform atomic integrals
==========================
J/K matrices for monomer A
J/K matrices for monomer B
W matrix for monomer A
W matrix for monomer B
CPU time for integrals: 0.11 sec
Response calculations
---------------------
Calculate response for monomer A
ITER DIFF Induction Time
1 0.000282 0.000000 0.00
2 0.000060 0.000000 0.07
3 0.000013 0.000000 0.00
4 0.000001 0.000000 0.01
5 0.000000 0.000000 0.01
Second order induction = -0.00000041
CPU time for CPKS(A): 0.09 sec
Norm: COULOMB
Computing (ia|fxc|P) integrals...
XC-Kernel density threshold for (ia|fxc|P): 0.10000000E-07
XC-Kernel density threshold for (P|fxc|Q): 0.10000000E-05
FILE 1 RECORD -1 OFFSET= 1. NOT FOUND
Records on file 1
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT
PREV PARENT MPP_STATE
1 500 VAR 4096. 88402. df 0
0 0 0
2 610 BASINP 92498. 8192. df 0
0 0 0
3 700 GEOM 100690. 23316. df 0
0 0 0
4 900 SYMINP 124006. 136. df 0
0 0 0
5 950 ZMAT 124142. 82. df 0
0 0 0
6 970 AOBASIS 124224. 147. df 0
0 0 0
7 1000 BASIS 124371. 688. df 0
0 0 0
8 1100 S 125059. 173. df 0
0 0 0
9 1400 T 125232. 173. df 0
0 0 0
10 1410 V 125405. 173. df 0
0 0 0
11 1200 H0 125578. 173. df 0
0 0 0
12 1210 H01 125751. 173. df 0
0 0 0
13 1080 AOSYM 125924. 26. df 0
0 0 0
14 1600 SMH 125950. 171. df 0
0 0 0
15 129 P2S 126121. 48. df 0
0 0 0
16 960 ABASIS 126169. 463. df 0
0 0 0
17 1650 MOLCAS 126632. 93950. df 0
0 0 0
18 1300 ERIS 220582. 4062. df 0
0 0 0
19 1700 OPER 224644. 553. df 0
0 0 0
20 2541 225197. 830. df 0
0 0 0
21 2542 226027. 830. df 0
0 0 0
? Error
? Record not found
? The problem occurs in readm
ERROR EXIT
CURRENT STACK: GRID_COMPUTE MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 1.81 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1300 1700 2541
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS ERIS OPER
2542
2 4 0.31 700 1000 2101 2102
GEOM BASIS RHF RHF
4 7 0.05 2401 2501 2402
2502 2601 2602 3301
J(A) K(A) J(B)
K(B) W(A) W(B) CPC(A)
5 1 0.04 2543
6 1 0.04 2542
PROGRAMS * TOTAL FEHLER SAPT HF INT
SAPT HF INT
CPU TIMES * 0.48 0.21 0.00 0.01 0.04
0.00 0.01 0.06
REAL TIME * 26.82 SEC
DISK USED * 6.71 MB
**********************************************************************************************************************************
Quoting "Grant Hill" <jghill at wsu.edu>:
> Cong,
>
> Try putting your explicit basis definition within the basis block, e.g.
>
> basis={
> default,avdz
>
> set,jkfit
> s, He, 66.205029000,13.171713600,3.1622361000,0.81536220000
> c,1.1, 0.53033986000E-01
> c,2.2, 0.39465220220
> c,3.3, 0.91729877120
> p, He, 9.6128819820,3.2042939700,1.1643102000
> d, He, 7.6739799000,0.98779470000
>
> set,mp2fit
> default,avdz/mp2fit
> }
>
> HTH,
>
> Grant
>
>
> On 6 May 2009, at 08:03, cwang at mappi.helsinki.fi wrote:
>
>> Glen,
>>
>> Hi,
>>
>> Many thanks for your reply, I try to add the comma before the
>> angular momentum, still the same problem exists, here is the whole
>> output file :(
>> Sorry for trouble you
>>
>> Best regards
>> Cong
>>
>> CPU=Opteron 2600.401:2600.401:2600.401:2600.401 MHz
>> mxmblk= 64 mxmbln= 64 ncache= 16384 mindgm= 11 mindgv= 33
>> mindgc= 4 mindgl= 4 mindgr= 1 noblas=0 nroll=2 minvec=7
>> default implementation of scratch files=df
>>
>> ***,
>> r=5.6
>> geometry={nosym; he1; he2,he1,r}
>> basis={
>> default,avdz
>> set,jkfit
>> default,TM/jkfit
>> set,mp2fit
>> default,avdz/mp2fit
>> }
>>
>> TM={
>> s, HE, 66.205029000,13.171713600,3.1622361000,0.81536220000
>> c,1.1, 0.53033986000E-01
>> c,2.2, 0.39465220220
>> c,3.3, 0.91729877120
>> c,4.4, 1.0000000000
>> p, HE, 9.6128819820,3.2042939700,1.1643102000
>> c,1.1, 1.0000000000
>> c,2.2, 1.0000000000
>> c,3.3, 1.0000000000
>> d, HE, 7.6739799000,0.98779470000
>> c,1.1, 1.0000000000
>> c,2.2, 1.0000000000
>> }
>>
>>
>>
>> !wf records
>> ca=2101.2
>> cb=2102.2
>>
>>
>>
>> !monomer A
>> dummy,he2
>> {hf; save,$ca}
>> sapt;monomerA
>>
>>
>> !monomer B
>> dummy,he1
>> {hf; start,atdens; save,$cb}
>> sapt;monomerB
>>
>>
>> !interaction contributions
>> {sapt;intermol,ca=$ca,cb=$cb,fitlevel=3
>> dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
>>
>>
>>
>> Variables initialized (517), CPU time= 0.01 sec
>> Commands initialized (293), CPU time= 0.01 sec, 437 directives.
>> Default parameters read. Elapsed time= 0.06 sec
>> Checking input...
>>
>> Unknown command or directive S
>>
>> Unknown command or directive C
>>
>> Unknown command or directive C
>>
>> Unknown command or directive C
>>
>> Unknown command or directive C
>>
>> Unknown command or directive P
>>
>> Unknown command or directive C
>>
>> Unknown command or directive C
>>
>> Unknown command or directive C
>>
>> Unknown command or directive D
>>
>> Unknown command or directive C
>>
>> Unknown command or directive C
>>
>> 12 input errors found
>>
>> ? Error
>> ? Input errors!
>> ? The problem occurs in check_input
>>
>> ERROR EXIT
>> CURRENT STACK: MAIN
>>
>>
>>
>> **********************************************************************************************************************************
>> PROGRAMS * TOTAL
>> CPU TIMES * 0.14
>> REAL TIME * 0.20 SEC
>> DISK USED * 0.00 MB
>>
>> **********************************************************************************************************************************
>>
>>
>>
>>
>>
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